Molecule FYI-1014563

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A

Molecule Summary:

ID: FYI-1014563
Names:
InChIKey: PTVGFKSSWRTWEP-UHFFFAOYSA-N
SMILES: CC.OCC(O)CO.OC(CCl)COc1ccccc1

Received at FYIcenter.com on: 2025-04-29

Molecule ID: FYI-1014563 Edit

Molecule Structure InChIKey: PTVGFKSSWRTWEP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC.OCC(O)CO.OC(CCl)COc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014563
FYIcenter.com

 20 18  0  0  0  0  0  0  0  0999 V2000
    8.7100    3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    1.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   12.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865   13.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865   14.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   15.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   14.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   13.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   16.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865   17.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865   18.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8747   19.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   19.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   20.8890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014563-3D
FYIcenter.com

 45 43  0  0  1  0  0  0  0  0999 V2000
   -1.5384    0.0218   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    0.6703   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.8020   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -0.9342   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -2.0341   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -3.2723   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   -2.2326   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -3.2187    0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296    3.3118   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.9100    0.1435 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4210    1.3185    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    1.3058   -0.8682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    1.6939    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    2.0170    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    2.8179    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    3.5104    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    4.3669    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    4.5341    2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    3.8277    3.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    2.9599    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.4051   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.2361    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -1.0620   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    1.7546   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    0.4401   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.3186    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    0.0956   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    0.0169   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -1.1607   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -1.8136    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -3.0380   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -1.3100   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862   -2.5698   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -3.9530    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    3.4012   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    1.4806   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    0.2908    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109    1.9292    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    2.3144    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.6428    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    3.3814   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    4.9007    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    5.2075    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    3.9474    4.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.3997    3.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
$$$$

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2025-05-12, 724👍, 0💬